Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

WYO

Summary
Name:(1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
Formula:C14 H16 Cl2 O3
Formal charge:0
Formula weight:303.181 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
OpenEye OEToolkits2.0.7(1~{S},2~{R})-2-[[3,4-bis(chloranyl)phenoxy]methyl]cyclohexane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1
InChIInChI1.06InChI=1S/C14H16Cl2O3/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H,17,18)/t9-,11-/m0/s1
InChIKeyInChI1.06QHYRPWZFRRIKQC-ONGXEEELSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(Cl)c2
SMILESCACTVS3.385OC(=O)[CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1OC[C@@H]2CCCC[C@@H]2C(=O)O)Cl)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon